Information card for entry 4023475

Structure parameters

• Formula: C19 H15 N3 O3
• Calculated formula: C19 H15 N3 O3
• SMILES: [O-]C1=C2[N+](CCc3nc4ccccc4c(c23)C#N)(C(=C1)C(=O)OC)C
• Title of publication: Synthesis and Reactivity of a Novel Class of Long-Lived Ammonium Ylides: Derivatives of Benzo[b]pyrrolo[2,1-f][1.6]naphthyridine
• Authors of publication: Leonid G. Voskressensky; Ilya V. Vorobiev; Tatyana N. Borisova; Alexey V. Varlamov
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4596 - 4601
• a: 18.2699 ± 0.001 Å
• b: 10.1474 ± 0.001 Å
• c: 18.2789 ± 0.001 Å
• α: 90°
• β: 113.843 ± 0.01°
• γ: 90°
• Cell volume: 3099.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No